Computational study of the interaction between natural rubber α-terminal groups and l-quebrachitol, one of the major components of natural rubber

• Published in: Polymer journal Vol. 54; no. 2; pp. 229 - 233
• Main Authors: Gimenez-Dejoz, Joan, Tsunoda, Katsuhiko, Fukushima, Yasuo, Numata, Keiji
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 01.02.2022; Nature Publishing Group
• Subjects: 639/301/54; 639/301/923/1028; Biomaterials; Biomedical materials; Bioorganic Chemistry; Biopolymers; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Industrial applications; Ions; Molecular chains; Molecular dynamics; Natural rubber; Polymer Sciences; Quebrachitol; Rubber; Surfaces and Interfaces; Thin Films
• ISSN: 0032-3896; 1349-0540
• DOI: 10.1038/s41428-021-00569-w

Natural rubber is a biomaterial with unique physical and chemical features that are indispensable for many industrial applications. It is widely accepted that the α-terminal groups of its biopolymer molecules play a critical role in its exceptional characteristics. Herein, we used molecular dynamics to model recently structurally defined α-terminal groups and their interaction with l -quebrachitol, which is the second most common compound found in natural rubber particles. Natural rubber is a biopolymer with unique features widely used in many industrial applications. It is composed mainly by large high-molecular-weight polymeric chains of cis -1,4-polyisoprene with distinct α-terminal groups, which are thought to give natural rubber its specific features. The second most abundant molecule in natural rubber is L-quebrachitol, a cyclic polyol which function is not clear. Here we studied using atomistic simulations the interaction of L-quebrachitol with the hydrophobic natural rubber and its interaction with specific α-terminal groups, suggesting it binds preferentially with specific α-terminal groups.